methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate

C22H29N3O5S — CID 70875492

IUPACmethyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)CCCN(Cc1ccccc1)C(=O)c1cccnc1)C(C)C
InChIInChI=1S/C22H29N3O5S/c1-17(2)20(22(27)30-3)24-31(28,29)14-8-13-25(16-18-9-5-4-6-10-18)21(26)19-11-7-12-23-15-19/h4-7,9-12,15,17,20,24H,8,13-14,16H2,1-3H3
InChIKeyGCEYYXJLAPXYFB-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.23
Rot. Bonds11

About methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate

methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate (PubChem CID 70875492) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate
PubChem CID70875492
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Namemethyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)CCCN(Cc1ccccc1)C(=O)c1cccnc1)C(C)C
InChIInChI=1S/C22H29N3O5S/c1-17(2)20(22(27)30-3)24-31(28,29)14-8-13-25(16-18-9-5-4-6-10-18)21(26)19-11-7-12-23-15-19/h4-7,9-12,15,17,20,24H,8,13-14,16H2,1-3H3
InChIKeyGCEYYXJLAPXYFB-UHFFFAOYSA-N
XLogP2.23
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethylpyridine-3-carboxamide;hydrochloride
CID 110755487
(2S)-3-methyl-2-(2-phenylethylsulfonylamino)-N-(pyridin-3-ylmethyl)butanamide
CID 110348925
methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate
CID 60890946
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
N-(2-methylpropyl)-5-[[2-phenylethyl(pyridine-3-carbonyl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23770266
N-benzylpyridine-3-carbohydrazide;hydrochloride
CID 173445045
methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate
CID 115188075
N-(3-aminopropyl)-N-benzyl-2-pyridin-3-yloxypropanamide
CID 120648074
N-(2-aminoethyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 120885554
3-[butyl(pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 82325454
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
N-butyl-N-propylpyridine-3-carboxamide
CID 71107257

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate (CID 70875492) is methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)CCCN(Cc1ccccc1)C(=O)c1cccnc1)C(C)C.
What is the InChIKey of methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate?
The InChIKey is GCEYYXJLAPXYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-17(2)20(22(27)30-3)24-31(28,29)14-8-13-25(16-18-9-5-4-6-10-18)21(26)19-11-7-12-23-15-19/h4-7,9-12,15,17,20,24H,8,13-14,16H2,1-3H3.
What are the key properties of methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate?
methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate has a molecular weight of 447.56 g/mol, XLogP of 2.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[benzyl(pyridine-3-carbonyl)amino]propylsulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 70875492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).